GENERAL INFO

Title: 000259131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.753721397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0162 0.8307 -3.1058 7.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3122 -108.7700 -109.1274 -9.3248 10.8767 8.2749

JOB |

Energies

Energy Value Units
SCF Done: -844.753717584 Eh
Zero-point correction 0.202451 Eh
Thermal correction to Energy 0.216175 Eh
Thermal correction to Enthalpy 0.217119 Eh
Thermal correction to Gibbs Free Energy 0.160230 Eh
Sum of electronic and zero-point Energies -844.551266 Eh
Sum of electronic and thermal Energies -844.537542 Eh
Sum of electronic and thermal Enthalpies -844.536598 Eh
Sum of electronic and thermal Free Energies -844.593488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9896 -0.9110 3.1426 7.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1871 -108.8402 -109.6236 9.4695 -11.1004 8.5796

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